(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid

C20H17NO4S — CID 51120147

IUPAC(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid
SMILESO=C(O)C/C(=C/c1cccc2c1OCCCO2)c1nc2ccccc2s1
InChIInChI=1S/C20H17NO4S/c22-18(23)12-14(20-21-15-6-1-2-8-17(15)26-20)11-13-5-3-7-16-19(13)25-10-4-9-24-16/h1-3,5-8,11H,4,9-10,12H2,(H,22,23)/b14-11-
InChIKeyDLMMKYFTTDAUJP-KAMYIIQDSA-N
MW367.43 g/mol
LogP4.47
Rot. Bonds4

About (Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid

(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid (PubChem CID 51120147) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is (Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid
PubChem CID51120147
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid
SMILESO=C(O)C/C(=C/c1cccc2c1OCCCO2)c1nc2ccccc2s1
InChIInChI=1S/C20H17NO4S/c22-18(23)12-14(20-21-15-6-1-2-8-17(15)26-20)11-13-5-3-7-16-19(13)25-10-4-9-24-16/h1-3,5-8,11H,4,9-10,12H2,(H,22,23)/b14-11-
InChIKeyDLMMKYFTTDAUJP-KAMYIIQDSA-N
XLogP4.47
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)but-3-enoic acid
CID 9030732
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-bromophenyl)but-3-enoic acid
CID 6187930
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid
CID 6179830
3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid
CID 4198663
(Z)-3-(1,3-benzothiazol-2-yl)-4-(1-cyclobutyltriazol-4-yl)but-3-enoic acid
CID 166242106
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid
CID 135691156
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989
3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid
CID 127265867
3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid
CID 4065751
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
CID 6533703
3-(1,3-benzothiazol-2-yl)-4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]but-3-enoic acid
CID 73242246

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid?
The IUPAC name of (Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid (CID 51120147) is (Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid.
What is the SMILES notation for (Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid?
The canonical SMILES for (Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid is O=C(O)C/C(=C/c1cccc2c1OCCCO2)c1nc2ccccc2s1.
What is the InChIKey of (Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid?
The InChIKey is DLMMKYFTTDAUJP-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H17NO4S/c22-18(23)12-14(20-21-15-6-1-2-8-17(15)26-20)11-13-5-3-7-16-19(13)25-10-4-9-24-16/h1-3,5-8,11H,4,9-10,12H2,(H,22,23)/b14-11-.
What are the key properties of (Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid?
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid has a molecular weight of 367.43 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid is sourced from PubChem (CID 51120147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).